ID: ALA4470419

Max Phase: Preclinical

Molecular Formula: C70H109N17O12S

Molecular Weight: 1412.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C70H109N17O12S/c1-42(2)58(65(94)79-51(32-37-100-7)60(89)83-55(40-46-41-78-50-24-12-11-22-48(46)50)68(97)87(6)56(26-15-18-35-73)63(92)80-52(69(98)99)25-14-17-34-72)85-66(95)59(43(3)4)84-62(91)54(39-45-28-30-47(88)31-29-45)81-61(90)53(38-44-20-9-8-10-21-44)82-64(93)57(27-19-36-77-70(75)76)86(5)67(96)49(74)23-13-16-33-71/h8-12,20-22,24,28-31,41-43,49,51-59,78,88H,13-19,23,25-27,32-40,71-74H2,1-7H3,(H,79,94)(H,80,92)(H,81,90)(H,82,93)(H,83,89)(H,84,91)(H,85,95)(H,98,99)(H4,75,76,77)/t49-,51+,52-,53+,54+,55+,56+,57+,58+,59+/m1/s1

Standard InChI Key:  QQJCDGMNUUWCBM-LHMXMEJMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1412.82

Molecular Weight (Monoisotopic): 1411.8162

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Denèfle T, Pramil E, Gómez-Morales L, Levasseur MD, Lardé E, Newton C, Herry K, Herbi L, Lamotte Y, Odile E, Ancellin N, Grondin P, Martinez-Torres AC, Viviani F, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2019)  Homotrimerization Approach in the Design of Thrombospondin-1 Mimetic Peptides with Improved Potency in Triggering Regulated Cell Death of Cancer Cells.,  62  (17): [PMID:31403795] [10.1021/acs.jmedchem.9b00024]

Source

Source(1):

• Scientific Literature